REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3p9v_1_B DATA FIRST_RESID 2 DATA SEQUENCE AITVSIELNR DLEIPASYDE VFDLLADVPK SASHFPKVDK LVDLGNNAYR DATA SEQUENCE WEXEKVGVDK HAIQSVYACT YHADKEAGKI TWSPIKGEGN GVVSGSWTLS DATA SEQUENCE AKGDNATAVK FQTSAELTVP LPSLLKLAIS PVIKHEFNSL VDTYXANLKK DATA SEQUENCE AFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.043 52.037 0.009 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 I N 1.345 121.919 120.570 0.007 0.000 2.499 3 I HA 0.431 4.601 4.170 0.000 0.000 0.288 3 I C -0.775 175.338 176.117 -0.006 0.000 1.048 3 I CA -0.458 60.843 61.300 0.002 0.000 1.062 3 I CB 2.436 40.440 38.000 0.006 0.000 1.238 3 I HN 0.021 nan 8.210 nan 0.000 0.426 4 T N 5.496 120.041 114.554 -0.015 0.000 2.758 4 T HA 0.460 4.810 4.350 0.000 0.000 0.285 4 T C -0.248 174.429 174.700 -0.039 0.000 0.981 4 T CA -0.458 61.625 62.100 -0.028 0.000 0.965 4 T CB 1.526 70.376 68.868 -0.030 0.000 0.927 4 T HN 0.161 nan 8.240 nan 0.000 0.448 5 V N 3.580 123.461 119.914 -0.055 0.000 2.370 5 V HA 0.400 4.520 4.120 0.000 0.000 0.283 5 V C 0.193 176.220 176.094 -0.112 0.000 1.023 5 V CA -0.726 61.532 62.300 -0.070 0.000 0.857 5 V CB 1.560 33.343 31.823 -0.067 0.000 0.985 5 V HN 0.931 nan 8.190 nan 0.000 0.443 6 S N 6.053 121.693 115.700 -0.100 0.000 2.438 6 S HA 0.705 5.176 4.470 0.000 0.000 0.293 6 S C -0.363 174.154 174.600 -0.138 0.000 1.141 6 S CA -0.294 57.833 58.200 -0.122 0.000 1.080 6 S CB 0.829 63.976 63.200 -0.088 0.000 0.978 6 S HN 0.529 nan 8.310 nan 0.000 0.479 7 I N 2.531 122.979 120.570 -0.203 0.000 2.474 7 I HA 0.458 4.628 4.170 0.000 0.000 0.294 7 I C -0.112 175.919 176.117 -0.144 0.000 1.005 7 I CA -0.284 60.898 61.300 -0.197 0.000 1.113 7 I CB 1.948 39.711 38.000 -0.394 0.000 1.289 7 I HN 0.560 nan 8.210 nan 0.000 0.436 8 E N 6.631 126.788 120.200 -0.071 0.000 2.278 8 E HA 0.659 5.009 4.350 0.000 0.000 0.272 8 E C -1.852 174.749 176.600 0.001 0.000 0.890 8 E CA -0.667 55.701 56.400 -0.054 0.000 0.770 8 E CB 1.817 31.478 29.700 -0.065 0.000 1.212 8 E HN 0.466 nan 8.360 nan 0.000 0.415 9 L N 1.452 122.689 121.223 0.022 0.000 2.479 9 L HA 0.717 5.057 4.340 0.000 0.000 0.255 9 L C -1.355 175.542 176.870 0.045 0.000 1.026 9 L CA -0.749 54.133 54.840 0.071 0.000 0.842 9 L CB 1.990 44.150 42.059 0.169 0.000 1.444 9 L HN 0.379 nan 8.230 nan 0.000 0.409 10 N N 0.990 119.738 118.700 0.080 0.000 2.277 10 N HA 0.624 5.364 4.740 0.000 0.000 0.286 10 N C -1.446 174.154 175.510 0.150 0.000 1.140 10 N CA -0.846 52.255 53.050 0.085 0.000 0.799 10 N CB 2.671 41.180 38.487 0.038 0.000 1.596 10 N HN 0.489 nan 8.380 nan 0.000 0.473 11 R N 0.908 121.533 120.500 0.208 0.000 2.673 11 R HA 0.427 4.767 4.340 0.000 0.000 0.281 11 R C -1.459 174.946 176.300 0.175 0.000 0.991 11 R CA -0.626 55.580 56.100 0.178 0.000 0.896 11 R CB 1.781 32.187 30.300 0.177 0.000 1.201 11 R HN 0.574 nan 8.270 nan 0.000 0.457 12 D N 3.563 124.037 120.400 0.122 0.000 2.256 12 D HA 0.583 5.223 4.640 0.000 0.000 0.246 12 D C 0.022 176.378 176.300 0.094 0.000 1.042 12 D CA -0.412 53.657 54.000 0.116 0.000 0.841 12 D CB 2.126 42.975 40.800 0.082 0.000 1.223 12 D HN 0.358 nan 8.370 nan 0.000 0.470 13 L N -1.718 119.564 121.223 0.098 0.000 2.479 13 L HA 0.683 5.023 4.340 0.000 0.000 0.255 13 L C -0.763 176.129 176.870 0.036 0.000 1.026 13 L CA -0.975 53.898 54.840 0.055 0.000 0.842 13 L CB 2.772 44.857 42.059 0.043 0.000 1.444 13 L HN 0.115 nan 8.230 nan 0.000 0.409 14 E N 1.390 121.595 120.200 0.008 0.000 2.187 14 E HA 0.618 4.968 4.350 0.000 0.000 0.268 14 E C -1.554 175.017 176.600 -0.048 0.000 0.896 14 E CA -0.785 55.606 56.400 -0.014 0.000 0.766 14 E CB 2.210 31.906 29.700 -0.008 0.000 1.142 14 E HN 0.629 nan 8.360 nan 0.000 0.408 15 I N 5.997 126.507 120.570 -0.100 0.000 2.378 15 I HA 0.279 4.449 4.170 0.000 0.000 0.291 15 I C -1.908 174.106 176.117 -0.172 0.000 0.992 15 I CA -2.319 58.879 61.300 -0.170 0.000 1.154 15 I CB 1.895 39.686 38.000 -0.347 0.000 1.315 15 I HN 0.397 nan 8.210 nan 0.000 0.448 16 P HA 0.188 nan 4.420 nan 0.000 0.237 16 P C -0.492 176.743 177.300 -0.108 0.000 1.723 16 P CA 0.196 63.245 63.100 -0.085 0.000 0.882 16 P CB 0.068 31.744 31.700 -0.040 0.000 1.810 17 A N 0.250 122.952 122.820 -0.197 0.000 2.527 17 A HA 0.641 4.961 4.320 0.000 0.000 0.293 17 A C 0.098 177.584 177.584 -0.163 0.000 1.117 17 A CA -0.495 51.429 52.037 -0.188 0.000 0.723 17 A CB 0.991 19.807 19.000 -0.306 0.000 1.313 17 A HN 0.199 nan 8.150 nan 0.000 0.411 18 S N -0.271 115.377 115.700 -0.087 0.000 2.576 18 S HA 0.157 4.627 4.470 0.000 0.000 0.272 18 S C 0.873 175.467 174.600 -0.009 0.000 1.352 18 S CA 0.540 58.729 58.200 -0.019 0.000 1.021 18 S CB 0.004 63.213 63.200 0.015 0.000 0.887 18 S HN 1.131 nan 8.310 nan 0.000 0.542 19 Y N 1.507 121.773 120.300 -0.056 0.000 2.151 19 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 19 Y C 1.924 177.836 175.900 0.021 0.000 1.166 19 Y CA 2.511 60.597 58.100 -0.025 0.000 1.163 19 Y CB -0.527 37.922 38.460 -0.019 0.000 0.974 19 Y HN 0.767 nan 8.280 nan 0.000 0.511 20 D N 0.090 120.536 120.400 0.076 0.000 2.104 20 D HA -0.182 4.458 4.640 0.000 0.000 0.194 20 D C 1.992 178.295 176.300 0.006 0.000 0.994 20 D CA 1.835 55.850 54.000 0.025 0.000 0.830 20 D CB -0.217 40.623 40.800 0.067 0.000 0.959 20 D HN 0.593 nan 8.370 nan 0.000 0.452 21 E N 0.174 120.378 120.200 0.006 0.000 2.077 21 E HA -0.115 4.235 4.350 0.000 0.000 0.193 21 E C 2.327 178.964 176.600 0.062 0.000 0.989 21 E CA 0.682 57.117 56.400 0.059 0.000 0.800 21 E CB 0.143 29.881 29.700 0.064 0.000 0.746 21 E HN 0.092 nan 8.360 nan 0.000 0.452 22 V N 0.858 120.661 119.914 -0.185 0.000 2.255 22 V HA -0.213 3.907 4.120 0.000 0.000 0.243 22 V C 1.998 177.974 176.094 -0.196 0.000 1.038 22 V CA 1.614 63.711 62.300 -0.338 0.000 1.008 22 V CB -0.550 30.945 31.823 -0.547 0.000 0.645 22 V HN 0.200 nan 8.190 nan 0.000 0.449 23 F N 1.735 121.435 119.950 -0.416 0.000 2.091 23 F HA -0.267 4.260 4.527 0.000 0.000 0.299 23 F C 2.174 177.858 175.800 -0.194 0.000 1.103 23 F CA 2.286 60.052 58.000 -0.391 0.000 1.228 23 F CB -0.362 38.248 39.000 -0.650 0.000 0.984 23 F HN 0.235 nan 8.300 nan 0.000 0.477 24 D N -0.024 120.443 120.400 0.112 0.000 2.144 24 D HA -0.149 4.492 4.640 0.000 0.000 0.200 24 D C 2.191 178.491 176.300 -0.000 0.000 0.978 24 D CA 1.134 55.197 54.000 0.104 0.000 0.833 24 D CB -0.610 40.254 40.800 0.107 0.000 0.961 24 D HN 0.300 nan 8.370 nan 0.000 0.470 25 L N 0.591 121.818 121.223 0.006 0.000 2.027 25 L HA -0.063 4.277 4.340 0.000 0.000 0.206 25 L C 2.030 178.833 176.870 -0.112 0.000 1.074 25 L CA 1.460 56.283 54.840 -0.029 0.000 0.745 25 L CB -0.690 41.368 42.059 -0.001 0.000 0.898 25 L HN 0.010 nan 8.230 nan 0.000 0.433 26 L N -0.427 120.654 121.223 -0.237 0.000 2.131 26 L HA -0.130 4.210 4.340 0.000 0.000 0.210 26 L C 2.438 179.168 176.870 -0.234 0.000 1.092 26 L CA 1.032 55.639 54.840 -0.388 0.000 0.759 26 L CB -0.856 40.677 42.059 -0.877 0.000 0.903 26 L HN 0.402 nan 8.230 nan 0.000 0.435 27 A N -1.515 121.129 122.820 -0.293 0.000 2.169 27 A HA -0.094 4.226 4.320 0.000 0.000 0.212 27 A C 0.864 178.406 177.584 -0.070 0.000 1.153 27 A CA 0.316 52.248 52.037 -0.176 0.000 0.756 27 A CB -0.219 18.654 19.000 -0.212 0.000 0.813 27 A HN 0.238 nan 8.150 nan 0.000 0.471 28 D N 0.508 120.856 120.400 -0.087 0.000 2.479 28 D HA 0.316 4.956 4.640 0.000 0.000 0.218 28 D C 1.125 177.317 176.300 -0.181 0.000 1.131 28 D CA -0.126 53.819 54.000 -0.093 0.000 0.916 28 D CB 0.910 41.674 40.800 -0.061 0.000 1.022 28 D HN -0.023 nan 8.370 nan 0.000 0.515 29 V N 5.484 125.199 119.914 -0.331 0.000 2.255 29 V HA -0.168 3.952 4.120 0.000 0.000 0.247 29 V C -0.705 175.063 176.094 -0.544 0.000 1.051 29 V CA 1.550 63.496 62.300 -0.590 0.000 1.018 29 V CB -1.263 29.827 31.823 -1.221 0.000 0.641 29 V HN 0.493 nan 8.190 nan 0.000 0.445 30 P HA -0.139 nan 4.420 nan 0.000 0.215 30 P C 1.607 178.757 177.300 -0.251 0.000 1.153 30 P CA 1.467 64.332 63.100 -0.392 0.000 0.853 30 P CB -0.053 31.493 31.700 -0.258 0.000 0.788 31 K N -0.843 119.451 120.400 -0.176 0.000 2.062 31 K HA -0.055 4.265 4.320 0.000 0.000 0.205 31 K C 2.408 178.980 176.600 -0.047 0.000 1.051 31 K CA 1.344 57.558 56.287 -0.121 0.000 0.941 31 K CB -0.736 31.719 32.500 -0.076 0.000 0.719 31 K HN 0.011 nan 8.250 nan 0.000 0.440 32 S N 0.788 116.496 115.700 0.013 0.000 2.356 32 S HA -0.156 4.314 4.470 0.000 0.000 0.223 32 S C 2.065 176.854 174.600 0.314 0.000 1.032 32 S CA 1.322 59.650 58.200 0.213 0.000 1.005 32 S CB -0.214 63.104 63.200 0.196 0.000 0.867 32 S HN 0.397 nan 8.310 nan 0.000 0.449 33 A N 1.074 123.945 122.820 0.085 0.000 2.019 33 A HA -0.070 4.250 4.320 0.000 0.000 0.219 33 A C 2.297 179.875 177.584 -0.010 0.000 1.164 33 A CA 2.015 54.075 52.037 0.039 0.000 0.644 33 A CB -1.057 17.669 19.000 -0.457 0.000 0.805 33 A HN 0.786 nan 8.150 nan 0.000 0.449 34 S N -0.530 115.079 115.700 -0.152 0.000 2.440 34 S HA -0.230 4.241 4.470 0.000 0.000 0.238 34 S C 1.356 175.797 174.600 -0.265 0.000 1.010 34 S CA 1.640 59.676 58.200 -0.274 0.000 0.972 34 S CB -0.759 62.185 63.200 -0.428 0.000 0.774 34 S HN 0.767 nan 8.310 nan 0.000 0.501 35 H N -1.238 117.914 119.070 0.136 0.000 2.551 35 H HA 0.411 4.968 4.556 0.000 0.000 0.271 35 H C -0.343 175.134 175.328 0.249 0.000 0.984 35 H CA -0.330 55.822 56.048 0.173 0.000 1.164 35 H CB 0.107 29.974 29.762 0.175 0.000 1.437 35 H HN 0.418 nan 8.280 nan 0.000 0.550 36 F N 4.116 124.129 119.950 0.104 0.000 2.420 36 F HA 0.280 4.807 4.527 0.000 0.000 0.352 36 F C -2.207 173.571 175.800 -0.036 0.000 1.108 36 F CA -3.272 54.645 58.000 -0.140 0.000 1.162 36 F CB 0.857 39.647 39.000 -0.350 0.000 1.118 36 F HN -0.069 nan 8.300 nan 0.000 0.510 37 P HA 0.121 nan 4.420 nan 0.000 0.278 37 P C -1.028 176.383 177.300 0.185 0.000 1.238 37 P CA -0.179 62.935 63.100 0.022 0.000 0.794 37 P CB 0.805 32.438 31.700 -0.111 0.000 0.955 38 K N -1.200 119.275 120.400 0.124 0.000 3.160 38 K HA -0.098 4.222 4.320 0.000 0.000 0.280 38 K C -0.312 176.378 176.600 0.150 0.000 1.154 38 K CA 0.178 56.538 56.287 0.123 0.000 0.822 38 K CB -2.163 30.407 32.500 0.117 0.000 1.239 38 K HN 0.260 nan 8.250 nan 0.000 0.489 39 V N 1.060 121.068 119.914 0.156 0.000 2.470 39 V HA -0.018 4.102 4.120 0.000 0.000 0.276 39 V C 1.483 177.593 176.094 0.027 0.000 1.040 39 V CA 0.410 62.769 62.300 0.099 0.000 1.008 39 V CB 1.412 33.278 31.823 0.072 0.000 0.990 39 V HN 0.217 nan 8.190 nan 0.000 0.477 40 D N 3.337 123.745 120.400 0.014 0.000 2.162 40 D HA 0.071 4.711 4.640 0.000 0.000 0.205 40 D C 0.823 177.095 176.300 -0.045 0.000 0.964 40 D CA 0.985 54.980 54.000 -0.008 0.000 0.847 40 D CB 0.406 41.208 40.800 0.004 0.000 0.988 40 D HN 0.575 nan 8.370 nan 0.000 0.480 41 K N -0.641 119.714 120.400 -0.075 0.000 2.562 41 K HA 0.404 4.724 4.320 0.000 0.000 0.267 41 K C -2.212 174.259 176.600 -0.214 0.000 0.938 41 K CA -0.846 55.368 56.287 -0.122 0.000 0.840 41 K CB 1.464 33.911 32.500 -0.088 0.000 1.390 41 K HN -0.040 nan 8.250 nan 0.000 0.428 42 L N 4.226 125.281 121.223 -0.279 0.000 2.319 42 L HA 0.493 4.833 4.340 0.000 0.000 0.281 42 L C -1.548 175.189 176.870 -0.222 0.000 1.005 42 L CA -0.528 54.061 54.840 -0.419 0.000 0.828 42 L CB 1.731 43.418 42.059 -0.620 0.000 1.227 42 L HN 0.381 nan 8.230 nan 0.000 0.415 43 V N 3.983 123.802 119.914 -0.158 0.000 2.383 43 V HA 0.274 4.394 4.120 0.000 0.000 0.275 43 V C -0.166 175.901 176.094 -0.045 0.000 1.036 43 V CA -0.685 61.567 62.300 -0.079 0.000 0.889 43 V CB 1.359 33.139 31.823 -0.072 0.000 0.985 43 V HN 0.658 nan 8.190 nan 0.000 0.459 44 D N 4.535 124.896 120.400 -0.064 0.000 2.359 44 D HA 0.151 4.792 4.640 0.000 0.000 0.250 44 D C 0.825 176.979 176.300 -0.243 0.000 1.264 44 D CA 0.082 53.941 54.000 -0.235 0.000 0.911 44 D CB 0.930 41.658 40.800 -0.121 0.000 1.056 44 D HN 0.497 nan 8.370 nan 0.000 0.499 45 L N 2.920 123.962 121.223 -0.302 0.000 2.599 45 L HA 0.220 4.560 4.340 0.000 0.000 0.230 45 L C 1.432 178.203 176.870 -0.166 0.000 1.141 45 L CA 0.198 54.934 54.840 -0.173 0.000 0.877 45 L CB -0.759 41.235 42.059 -0.108 0.000 1.009 45 L HN 0.588 nan 8.230 nan 0.000 0.447 46 G N 0.432 109.086 108.800 -0.243 0.000 2.787 46 G HA2 -0.285 3.675 3.960 0.000 0.000 0.685 46 G HA3 -0.285 3.675 3.960 0.000 0.000 0.685 46 G C 0.199 175.024 174.900 -0.125 0.000 1.437 46 G CA -0.235 44.767 45.100 -0.162 0.000 0.872 46 G HN 0.372 nan 8.290 nan 0.000 0.566 47 N N -0.282 118.381 118.700 -0.062 0.000 2.754 47 N HA -0.204 4.536 4.740 0.000 0.000 0.248 47 N C 0.755 176.286 175.510 0.035 0.000 1.093 47 N CA 2.114 55.165 53.050 0.001 0.000 0.699 47 N CB -1.172 37.323 38.487 0.013 0.000 1.016 47 N HN 1.938 nan 8.380 nan 0.000 0.552 48 N N -2.608 116.094 118.700 0.003 0.000 2.725 48 N HA -0.205 4.535 4.740 0.000 0.000 0.249 48 N C -0.618 175.013 175.510 0.203 0.000 1.103 48 N CA 1.387 54.515 53.050 0.129 0.000 0.707 48 N CB -1.164 37.477 38.487 0.256 0.000 1.043 48 N HN 0.752 nan 8.380 nan 0.000 0.553 49 A N -0.126 122.653 122.820 -0.070 0.000 2.325 49 A HA 0.770 5.090 4.320 0.000 0.000 0.333 49 A C -0.915 176.474 177.584 -0.325 0.000 1.155 49 A CA -0.339 51.728 52.037 0.051 0.000 0.814 49 A CB 0.976 20.010 19.000 0.058 0.000 1.206 49 A HN 0.228 nan 8.150 nan 0.000 0.482 50 Y N -0.353 120.065 120.300 0.196 0.000 2.513 50 Y HA 0.567 5.117 4.550 0.000 0.000 0.340 50 Y C 0.081 176.014 175.900 0.054 0.000 1.055 50 Y CA -0.586 57.526 58.100 0.019 0.000 1.020 50 Y CB 2.034 40.394 38.460 -0.166 0.000 1.301 50 Y HN 0.803 nan 8.280 nan 0.000 0.453 51 R N 1.872 122.410 120.500 0.064 0.000 2.346 51 R HA 0.435 4.776 4.340 0.000 0.000 0.311 51 R C -1.879 174.339 176.300 -0.136 0.000 0.983 51 R CA -0.545 55.575 56.100 0.033 0.000 0.880 51 R CB 0.750 31.053 30.300 0.006 0.000 1.100 51 R HN 0.726 nan 8.270 nan 0.000 0.453 52 W N 3.316 124.410 121.300 -0.344 0.000 2.361 52 W HA 0.347 5.008 4.660 0.000 0.000 0.309 52 W C 0.043 176.315 176.519 -0.411 0.000 1.122 52 W CA -0.323 56.728 57.345 -0.489 0.000 1.208 52 W CB 1.208 30.104 29.460 -0.940 0.000 1.246 52 W HN 0.516 nan 8.180 nan 0.000 0.490 56 K N 0.327 120.760 120.400 0.055 0.000 2.138 56 K HA 0.631 4.951 4.320 0.000 0.000 0.251 56 K C -0.240 176.395 176.600 0.059 0.000 1.015 56 K CA -0.700 55.621 56.287 0.058 0.000 0.917 56 K CB 1.435 33.963 32.500 0.047 0.000 1.021 56 K HN 0.221 nan 8.250 nan 0.000 0.485 57 V N -0.663 119.289 119.914 0.062 0.000 2.817 57 V HA 0.535 4.655 4.120 0.000 0.000 0.303 57 V C -0.224 175.907 176.094 0.062 0.000 1.151 57 V CA 0.017 62.353 62.300 0.059 0.000 0.929 57 V CB 1.462 33.323 31.823 0.063 0.000 1.030 57 V HN 0.980 nan 8.190 nan 0.000 0.427 58 G N 4.310 113.146 108.800 0.061 0.000 2.534 58 G HA2 0.579 4.540 3.960 0.000 0.000 0.224 58 G HA3 0.579 4.540 3.960 0.000 0.000 0.224 58 G C 0.363 175.294 174.900 0.051 0.000 1.822 58 G CA 0.555 45.686 45.100 0.052 0.000 0.805 58 G HN 1.874 nan 8.290 nan 0.000 0.649 59 V N -2.759 117.190 119.914 0.058 0.000 3.040 59 V HA 0.697 4.817 4.120 0.000 0.000 0.312 59 V C 0.071 176.206 176.094 0.069 0.000 1.115 59 V CA -0.113 62.220 62.300 0.054 0.000 0.998 59 V CB 1.727 33.575 31.823 0.042 0.000 1.042 59 V HN 0.649 nan 8.190 nan 0.000 0.433 60 D N 1.408 121.839 120.400 0.053 0.000 3.287 60 D HA -0.259 4.381 4.640 0.000 0.000 0.177 60 D C 1.112 177.438 176.300 0.043 0.000 1.205 60 D CA 2.224 56.254 54.000 0.050 0.000 1.054 60 D CB -0.311 40.527 40.800 0.063 0.000 0.550 60 D HN 0.920 nan 8.370 nan 0.000 0.595 61 K N -0.622 119.800 120.400 0.036 0.000 2.486 61 K HA -0.047 4.273 4.320 0.000 0.000 0.194 61 K C 1.359 177.875 176.600 -0.139 0.000 1.033 61 K CA 0.658 56.916 56.287 -0.049 0.000 1.004 61 K CB -0.119 32.330 32.500 -0.085 0.000 0.798 61 K HN 0.385 nan 8.250 nan 0.000 0.495 62 H N -0.062 119.017 119.070 0.015 0.000 2.549 62 H HA 0.242 4.798 4.556 0.000 0.000 0.279 62 H C 0.195 175.535 175.328 0.020 0.000 1.018 62 H CA -0.277 55.781 56.048 0.016 0.000 1.175 62 H CB 0.530 30.300 29.762 0.015 0.000 1.485 62 H HN 0.124 nan 8.280 nan 0.000 0.543 63 A N 1.551 124.429 122.820 0.097 0.000 2.445 63 A HA 0.408 4.728 4.320 0.000 0.000 0.242 63 A C 0.415 178.034 177.584 0.059 0.000 1.075 63 A CA -0.349 51.732 52.037 0.074 0.000 0.777 63 A CB -0.184 18.849 19.000 0.055 0.000 1.013 63 A HN 0.510 nan 8.150 nan 0.000 0.493 64 I N -1.119 119.489 120.570 0.062 0.000 2.693 64 I HA 0.763 4.933 4.170 0.000 0.000 0.303 64 I C -0.702 175.453 176.117 0.064 0.000 1.025 64 I CA -0.762 60.574 61.300 0.059 0.000 1.086 64 I CB 2.034 40.072 38.000 0.063 0.000 1.268 64 I HN 0.719 nan 8.210 nan 0.000 0.440 65 Q N 3.597 123.437 119.800 0.067 0.000 2.280 65 Q HA 0.276 4.616 4.340 0.000 0.000 0.259 65 Q C -1.548 174.510 176.000 0.096 0.000 0.964 65 Q CA -0.461 55.388 55.803 0.077 0.000 0.844 65 Q CB 2.269 31.043 28.738 0.060 0.000 1.334 65 Q HN 0.897 nan 8.270 nan 0.000 0.423 66 S N 2.702 118.480 115.700 0.130 0.000 2.505 66 S HA 0.481 4.951 4.470 0.000 0.000 0.276 66 S C -0.711 173.998 174.600 0.182 0.000 1.274 66 S CA -0.176 58.135 58.200 0.185 0.000 1.053 66 S CB 0.384 63.739 63.200 0.257 0.000 0.919 66 S HN 0.414 nan 8.310 nan 0.000 0.490 67 V N 7.006 127.036 119.914 0.192 0.000 2.638 67 V HA 0.652 4.772 4.120 0.000 0.000 0.306 67 V C -1.197 175.032 176.094 0.225 0.000 1.052 67 V CA -0.694 61.678 62.300 0.119 0.000 0.885 67 V CB 1.291 33.159 31.823 0.075 0.000 0.999 67 V HN 0.911 nan 8.190 nan 0.000 0.424 68 Y N 2.256 122.635 120.300 0.132 0.000 2.592 68 Y HA 0.924 5.474 4.550 0.000 0.000 0.334 68 Y C -0.611 175.413 175.900 0.207 0.000 1.136 68 Y CA -1.169 57.007 58.100 0.126 0.000 1.042 68 Y CB 1.472 39.979 38.460 0.080 0.000 1.325 68 Y HN 0.771 nan 8.280 nan 0.000 0.457 69 A N 1.242 124.259 122.820 0.328 0.000 2.386 69 A HA 0.877 5.197 4.320 0.000 0.000 0.311 69 A C -1.376 176.408 177.584 0.334 0.000 1.068 69 A CA -0.657 51.562 52.037 0.304 0.000 0.743 69 A CB 1.037 20.147 19.000 0.183 0.000 1.258 69 A HN 0.993 nan 8.150 nan 0.000 0.429 70 C N 0.437 119.969 119.300 0.387 0.000 2.712 70 C HA 0.780 5.240 4.460 0.000 0.000 0.308 70 C C 0.289 175.435 174.990 0.261 0.000 1.201 70 C CA -0.470 58.707 59.018 0.266 0.000 1.554 70 C CB 1.855 29.701 27.740 0.176 0.000 2.117 70 C HN 0.871 nan 8.230 nan 0.000 0.480 71 T N 1.940 116.585 114.554 0.152 0.000 2.799 71 T HA 0.475 4.825 4.350 0.000 0.000 0.286 71 T C -0.991 173.807 174.700 0.163 0.000 0.973 71 T CA 0.068 62.297 62.100 0.215 0.000 1.035 71 T CB 0.250 69.212 68.868 0.155 0.000 0.932 71 T HN 0.477 nan 8.240 nan 0.000 0.469 72 Y N 1.722 122.232 120.300 0.349 0.000 2.361 72 Y HA 0.497 5.047 4.550 0.000 0.000 0.332 72 Y C 0.384 176.507 175.900 0.371 0.000 1.101 72 Y CA -0.819 57.521 58.100 0.400 0.000 1.137 72 Y CB 1.184 39.872 38.460 0.380 0.000 1.207 72 Y HN 0.709 nan 8.280 nan 0.000 0.463 73 H N 1.385 120.686 119.070 0.385 0.000 2.840 73 H HA 0.762 5.318 4.556 0.000 0.000 0.340 73 H C -1.597 173.917 175.328 0.311 0.000 1.004 73 H CA -0.736 55.484 56.048 0.288 0.000 1.288 73 H CB 1.037 30.917 29.762 0.197 0.000 1.607 73 H HN 0.789 nan 8.280 nan 0.000 0.522 74 A N 4.137 126.831 122.820 -0.210 0.000 2.304 74 A HA 0.430 4.750 4.320 0.000 0.000 0.323 74 A C -0.864 176.638 177.584 -0.137 0.000 1.195 74 A CA -0.597 51.435 52.037 -0.007 0.000 0.826 74 A CB 0.671 19.788 19.000 0.196 0.000 1.184 74 A HN 0.763 nan 8.150 nan 0.000 0.496 75 D N 2.385 122.870 120.400 0.142 0.000 2.408 75 D HA 0.186 4.826 4.640 0.000 0.000 0.261 75 D C 0.592 176.992 176.300 0.165 0.000 1.190 75 D CA -0.317 53.757 54.000 0.124 0.000 0.910 75 D CB 1.070 41.960 40.800 0.150 0.000 1.097 75 D HN 0.564 nan 8.370 nan 0.000 0.522 76 K N 2.163 122.512 120.400 -0.084 0.000 2.148 76 K HA -0.098 4.223 4.320 0.000 0.000 0.204 76 K C 1.549 178.022 176.600 -0.212 0.000 1.050 76 K CA 0.792 56.687 56.287 -0.654 0.000 0.942 76 K CB 0.306 32.308 32.500 -0.830 0.000 0.724 76 K HN 0.406 nan 8.250 nan 0.000 0.446 77 E N -0.171 119.981 120.200 -0.080 0.000 2.118 77 E HA -0.188 4.162 4.350 0.000 0.000 0.195 77 E C 1.371 177.974 176.600 0.006 0.000 0.992 77 E CA 1.212 57.591 56.400 -0.035 0.000 0.804 77 E CB -0.040 29.655 29.700 -0.008 0.000 0.741 77 E HN 0.407 nan 8.360 nan 0.000 0.458 78 A N -0.074 122.785 122.820 0.066 0.000 2.218 78 A HA 0.252 4.572 4.320 0.000 0.000 0.209 78 A C 1.528 179.216 177.584 0.173 0.000 1.168 78 A CA 0.846 52.946 52.037 0.105 0.000 0.804 78 A CB -0.154 18.921 19.000 0.125 0.000 0.834 78 A HN 0.412 nan 8.150 nan 0.000 0.482 79 G N -0.562 108.397 108.800 0.265 0.000 2.272 79 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 79 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 79 G C -0.042 175.127 174.900 0.447 0.000 1.067 79 G CA 0.825 46.200 45.100 0.458 0.000 0.902 79 G HN 0.658 nan 8.290 nan 0.000 0.500 80 K N -0.707 119.972 120.400 0.465 0.000 2.501 80 K HA 0.720 5.040 4.320 0.000 0.000 0.252 80 K C -0.602 176.220 176.600 0.369 0.000 0.934 80 K CA -0.968 55.534 56.287 0.359 0.000 0.797 80 K CB 1.531 34.175 32.500 0.241 0.000 1.270 80 K HN 0.150 nan 8.250 nan 0.000 0.431 81 I N 2.641 123.412 120.570 0.336 0.000 2.466 81 I HA 0.300 4.470 4.170 0.000 0.000 0.289 81 I C -0.295 176.060 176.117 0.397 0.000 1.026 81 I CA -0.648 60.872 61.300 0.366 0.000 1.078 81 I CB 2.197 40.427 38.000 0.383 0.000 1.249 81 I HN 0.640 nan 8.210 nan 0.000 0.429 82 T N 1.354 116.123 114.554 0.359 0.000 2.907 82 T HA 0.743 5.093 4.350 0.000 0.000 0.292 82 T C -1.297 173.567 174.700 0.273 0.000 1.043 82 T CA -0.748 61.422 62.100 0.118 0.000 1.003 82 T CB 1.549 70.438 68.868 0.036 0.000 1.084 82 T HN 0.616 nan 8.240 nan 0.000 0.483 83 W N 0.281 121.501 121.300 -0.133 0.000 2.915 83 W HA 0.792 5.452 4.660 0.000 0.000 0.337 83 W C -1.152 175.240 176.519 -0.211 0.000 1.102 83 W CA -0.995 56.147 57.345 -0.339 0.000 1.224 83 W CB 1.236 30.189 29.460 -0.845 0.000 1.416 83 W HN 0.664 nan 8.180 nan 0.000 0.503 84 S N 3.412 119.116 115.700 0.006 0.000 2.536 84 S HA 0.591 5.061 4.470 0.000 0.000 0.298 84 S C -2.490 172.136 174.600 0.043 0.000 1.083 84 S CA -1.378 56.813 58.200 -0.015 0.000 0.995 84 S CB 1.861 65.057 63.200 -0.006 0.000 1.058 84 S HN 0.322 nan 8.310 nan 0.000 0.488 85 P HA 0.293 nan 4.420 nan 0.000 0.275 85 P C -0.954 176.389 177.300 0.071 0.000 1.228 85 P CA -0.277 62.865 63.100 0.069 0.000 0.786 85 P CB 0.411 32.129 31.700 0.030 0.000 0.927 86 I N 2.514 123.145 120.570 0.101 0.000 2.304 86 I HA 0.198 4.368 4.170 0.000 0.000 0.291 86 I C 1.243 177.401 176.117 0.067 0.000 1.018 86 I CA -0.702 60.647 61.300 0.082 0.000 1.260 86 I CB 0.570 38.629 38.000 0.097 0.000 1.390 86 I HN 0.223 nan 8.210 nan 0.000 0.475 87 K N 4.785 125.212 120.400 0.044 0.000 2.382 87 K HA 0.161 4.481 4.320 0.000 0.000 0.275 87 K C 1.041 177.663 176.600 0.036 0.000 1.009 87 K CA 1.035 57.342 56.287 0.034 0.000 0.970 87 K CB 0.651 33.163 32.500 0.020 0.000 0.934 87 K HN 0.926 nan 8.250 nan 0.000 0.479 88 G N 2.591 111.412 108.800 0.035 0.000 2.199 88 G HA2 -0.180 3.780 3.960 0.000 0.000 0.254 88 G HA3 -0.180 3.780 3.960 0.000 0.000 0.254 88 G C -0.377 174.549 174.900 0.042 0.000 0.982 88 G CA -0.030 45.089 45.100 0.032 0.000 0.632 88 G HN 0.602 nan 8.290 nan 0.000 0.529 89 E N 1.042 121.278 120.200 0.059 0.000 2.146 89 E HA 0.539 4.889 4.350 0.000 0.000 0.282 89 E C 1.078 177.732 176.600 0.090 0.000 0.989 89 E CA 0.593 57.036 56.400 0.071 0.000 0.799 89 E CB 0.789 30.539 29.700 0.084 0.000 1.088 89 E HN 1.490 nan 8.360 nan 0.000 0.397 90 G N 4.278 113.122 108.800 0.074 0.000 2.569 90 G HA2 -0.343 3.617 3.960 0.000 0.000 0.259 90 G HA3 -0.343 3.617 3.960 0.000 0.000 0.259 90 G C 0.251 175.200 174.900 0.082 0.000 1.263 90 G CA 0.351 45.503 45.100 0.086 0.000 0.928 90 G HN 0.635 nan 8.290 nan 0.000 0.572 91 N N 0.330 119.090 118.700 0.099 0.000 2.241 91 N HA 0.481 5.221 4.740 0.000 0.000 0.238 91 N C 0.418 175.970 175.510 0.069 0.000 1.244 91 N CA 1.020 54.113 53.050 0.071 0.000 0.880 91 N CB 0.769 39.292 38.487 0.059 0.000 1.179 91 N HN 1.287 nan 8.380 nan 0.000 0.513 92 G N -0.480 108.384 108.800 0.107 0.000 2.519 92 G HA2 0.604 4.565 3.960 0.000 0.000 0.307 92 G HA3 0.604 4.565 3.960 0.000 0.000 0.307 92 G C -1.598 173.316 174.900 0.024 0.000 1.266 92 G CA -0.619 44.505 45.100 0.040 0.000 0.970 92 G HN 0.008 nan 8.290 nan 0.000 0.481 93 V N 1.513 121.388 119.914 -0.065 0.000 2.376 93 V HA 0.491 4.611 4.120 0.000 0.000 0.287 93 V C -0.438 175.579 176.094 -0.129 0.000 1.015 93 V CA -0.597 61.670 62.300 -0.054 0.000 0.834 93 V CB 1.219 33.014 31.823 -0.046 0.000 1.001 93 V HN 0.544 nan 8.190 nan 0.000 0.428 94 V N 4.350 124.200 119.914 -0.107 0.000 2.540 94 V HA 0.812 4.932 4.120 0.000 0.000 0.302 94 V C -0.020 176.055 176.094 -0.032 0.000 1.035 94 V CA -0.284 61.925 62.300 -0.153 0.000 0.873 94 V CB 2.289 33.901 31.823 -0.352 0.000 0.992 94 V HN 0.968 nan 8.190 nan 0.000 0.428 95 S N 2.696 118.324 115.700 -0.120 0.000 2.627 95 S HA 1.033 5.503 4.470 0.000 0.000 0.283 95 S C -0.357 173.877 174.600 -0.609 0.000 1.127 95 S CA -0.065 57.965 58.200 -0.284 0.000 0.863 95 S CB 2.454 65.498 63.200 -0.261 0.000 1.121 95 S HN 1.606 nan 8.310 nan 0.000 0.479 96 G N 0.114 108.119 108.800 -1.326 0.000 2.340 96 G HA2 0.666 4.626 3.960 0.000 0.000 0.299 96 G HA3 0.666 4.626 3.960 0.000 0.000 0.299 96 G C -1.095 172.530 174.900 -2.125 0.000 1.291 96 G CA -0.081 44.007 45.100 -1.686 0.000 0.841 96 G HN 2.024 nan 8.290 nan 0.000 0.500 97 S N -1.861 112.749 115.700 -1.818 0.000 2.567 97 S HA 0.681 5.151 4.470 0.000 0.000 0.270 97 S C -2.075 172.244 174.600 -0.468 0.000 1.152 97 S CA -0.893 56.693 58.200 -1.024 0.000 0.835 97 S CB 1.294 64.219 63.200 -0.459 0.000 1.115 97 S HN 0.912 nan 8.310 nan 0.000 0.459 98 W N 0.788 122.178 121.300 0.150 0.000 2.520 98 W HA 0.640 5.300 4.660 0.000 0.000 0.323 98 W C -0.340 176.261 176.519 0.136 0.000 1.062 98 W CA -0.417 57.062 57.345 0.223 0.000 1.215 98 W CB 2.422 32.046 29.460 0.273 0.000 1.340 98 W HN 0.664 nan 8.180 nan 0.000 0.516 99 T N 4.354 119.145 114.554 0.395 0.000 2.840 99 T HA 0.563 4.913 4.350 0.000 0.000 0.287 99 T C -0.929 173.945 174.700 0.290 0.000 0.991 99 T CA -0.595 61.675 62.100 0.283 0.000 0.964 99 T CB 0.575 69.549 68.868 0.176 0.000 0.954 99 T HN -0.007 nan 8.240 nan 0.000 0.438 100 L N 3.038 124.450 121.223 0.315 0.000 2.346 100 L HA 0.792 5.132 4.340 0.000 0.000 0.274 100 L C 0.114 177.179 176.870 0.325 0.000 1.007 100 L CA -0.477 54.553 54.840 0.317 0.000 0.818 100 L CB 2.099 44.368 42.059 0.349 0.000 1.284 100 L HN 0.753 nan 8.230 nan 0.000 0.424 101 S N 0.757 116.603 115.700 0.243 0.000 2.619 101 S HA 0.858 5.328 4.470 0.000 0.000 0.280 101 S C -0.546 174.123 174.600 0.115 0.000 1.150 101 S CA -0.795 57.491 58.200 0.143 0.000 0.978 101 S CB 1.555 64.806 63.200 0.084 0.000 1.041 101 S HN 0.827 nan 8.310 nan 0.000 0.485 102 A N 3.240 126.080 122.820 0.032 0.000 2.520 102 A HA 0.460 4.780 4.320 0.000 0.000 0.245 102 A C 0.352 177.942 177.584 0.010 0.000 1.072 102 A CA -0.160 51.892 52.037 0.025 0.000 0.761 102 A CB 0.043 18.997 19.000 -0.077 0.000 1.004 102 A HN 0.662 nan 8.150 nan 0.000 0.499 103 K N 2.452 122.861 120.400 0.016 0.000 2.655 103 K HA 0.442 4.762 4.320 0.000 0.000 0.213 103 K C 0.538 177.136 176.600 -0.004 0.000 1.126 103 K CA 0.666 56.955 56.287 0.003 0.000 1.076 103 K CB 0.159 32.662 32.500 0.005 0.000 1.644 103 K HN 1.538 nan 8.250 nan 0.000 0.523 104 G N 1.478 110.272 108.800 -0.009 0.000 2.728 104 G HA2 -0.232 3.728 3.960 0.000 0.000 0.294 104 G HA3 -0.232 3.728 3.960 0.000 0.000 0.294 104 G C 0.086 174.981 174.900 -0.007 0.000 1.342 104 G CA -0.506 44.588 45.100 -0.011 0.000 0.866 104 G HN 0.338 nan 8.290 nan 0.000 0.534 105 D N 0.207 120.603 120.400 -0.006 0.000 2.277 105 D HA 0.026 4.666 4.640 0.000 0.000 0.208 105 D C 1.777 178.079 176.300 0.003 0.000 0.962 105 D CA 1.336 55.336 54.000 -0.000 0.000 0.865 105 D CB -0.007 40.792 40.800 -0.002 0.000 0.939 105 D HN 0.408 nan 8.370 nan 0.000 0.510 106 N N -0.707 117.989 118.700 -0.006 0.000 2.299 106 N HA 0.369 5.109 4.740 0.000 0.000 0.246 106 N C -0.779 174.711 175.510 -0.033 0.000 1.254 106 N CA -0.125 52.916 53.050 -0.016 0.000 0.879 106 N CB 1.677 40.156 38.487 -0.013 0.000 1.214 106 N HN -0.049 nan 8.380 nan 0.000 0.510 107 A N -0.136 122.668 122.820 -0.027 0.000 2.486 107 A HA 0.805 5.125 4.320 0.000 0.000 0.300 107 A C -0.880 176.689 177.584 -0.024 0.000 1.048 107 A CA -0.464 51.549 52.037 -0.040 0.000 0.696 107 A CB 1.370 20.354 19.000 -0.027 0.000 1.278 107 A HN -0.002 nan 8.150 nan 0.000 0.405 108 T N 1.496 116.019 114.554 -0.051 0.000 2.928 108 T HA 0.638 4.988 4.350 0.000 0.000 0.296 108 T C -0.096 174.597 174.700 -0.013 0.000 1.000 108 T CA 0.089 62.183 62.100 -0.010 0.000 0.989 108 T CB 1.501 70.335 68.868 -0.055 0.000 1.005 108 T HN 1.333 nan 8.240 nan 0.000 0.442 109 A N 2.923 125.767 122.820 0.039 0.000 2.363 109 A HA 0.752 5.072 4.320 0.000 0.000 0.270 109 A C -0.300 177.336 177.584 0.086 0.000 1.121 109 A CA -0.430 51.638 52.037 0.051 0.000 0.800 109 A CB 0.401 19.436 19.000 0.059 0.000 1.052 109 A HN 0.687 nan 8.150 nan 0.000 0.493 110 V N 3.156 123.131 119.914 0.101 0.000 2.638 110 V HA 0.380 4.500 4.120 0.000 0.000 0.306 110 V C -0.319 175.931 176.094 0.261 0.000 1.052 110 V CA -0.722 61.689 62.300 0.186 0.000 0.885 110 V CB 1.981 33.888 31.823 0.138 0.000 0.999 110 V HN 0.919 nan 8.190 nan 0.000 0.424 111 K N 4.152 124.740 120.400 0.314 0.000 2.274 111 K HA 0.558 4.878 4.320 0.000 0.000 0.262 111 K C -1.339 175.474 176.600 0.355 0.000 0.961 111 K CA -0.477 55.977 56.287 0.278 0.000 0.833 111 K CB 2.383 34.981 32.500 0.164 0.000 1.102 111 K HN 0.541 nan 8.250 nan 0.000 0.436 112 F N 3.030 123.043 119.950 0.105 0.000 2.436 112 F HA 0.277 4.804 4.527 0.000 0.000 0.340 112 F C -0.406 175.322 175.800 -0.120 0.000 1.113 112 F CA -0.301 57.613 58.000 -0.144 0.000 1.022 112 F CB 1.386 40.240 39.000 -0.242 0.000 1.128 112 F HN 0.317 nan 8.300 nan 0.000 0.466 113 Q N 4.114 123.434 119.800 -0.801 0.000 2.331 113 Q HA 0.475 4.815 4.340 0.000 0.000 0.272 113 Q C -1.794 173.684 176.000 -0.869 0.000 1.062 113 Q CA -0.475 54.964 55.803 -0.608 0.000 0.806 113 Q CB 2.456 30.959 28.738 -0.392 0.000 1.312 113 Q HN 0.811 nan 8.270 nan 0.000 0.431 114 T N 1.784 116.036 114.554 -0.504 0.000 2.952 114 T HA 0.468 4.818 4.350 0.000 0.000 0.305 114 T C -1.110 173.486 174.700 -0.173 0.000 1.064 114 T CA -0.414 61.488 62.100 -0.330 0.000 1.008 114 T CB 1.479 70.316 68.868 -0.051 0.000 1.078 114 T HN 0.417 nan 8.240 nan 0.000 0.459 115 S N 1.929 117.506 115.700 -0.206 0.000 2.454 115 S HA 0.827 5.297 4.470 0.000 0.000 0.306 115 S C -0.525 173.959 174.600 -0.193 0.000 1.100 115 S CA -0.753 57.342 58.200 -0.176 0.000 1.087 115 S CB 1.375 64.469 63.200 -0.176 0.000 1.019 115 S HN 0.960 nan 8.310 nan 0.000 0.480 116 A N 3.003 125.675 122.820 -0.247 0.000 2.408 116 A HA 0.636 4.956 4.320 0.000 0.000 0.295 116 A C -0.848 176.553 177.584 -0.304 0.000 1.040 116 A CA -0.803 51.032 52.037 -0.336 0.000 0.707 116 A CB 1.060 19.719 19.000 -0.568 0.000 1.235 116 A HN 0.702 nan 8.150 nan 0.000 0.418 117 E N 2.818 122.879 120.200 -0.232 0.000 2.114 117 E HA 0.442 4.792 4.350 0.000 0.000 0.266 117 E C -1.292 175.216 176.600 -0.153 0.000 0.896 117 E CA -0.328 55.969 56.400 -0.171 0.000 0.750 117 E CB 1.704 31.335 29.700 -0.115 0.000 1.121 117 E HN 0.584 nan 8.360 nan 0.000 0.413 118 L N 2.479 123.612 121.223 -0.149 0.000 2.305 118 L HA 0.387 4.727 4.340 0.000 0.000 0.284 118 L C -0.012 176.829 176.870 -0.048 0.000 1.013 118 L CA -0.638 54.144 54.840 -0.097 0.000 0.819 118 L CB 1.609 43.598 42.059 -0.117 0.000 1.227 118 L HN 0.296 nan 8.230 nan 0.000 0.417 119 T N 3.100 117.643 114.554 -0.017 0.000 2.743 119 T HA 0.433 4.783 4.350 0.000 0.000 0.292 119 T C -0.097 174.611 174.700 0.014 0.000 0.972 119 T CA -0.453 61.645 62.100 -0.004 0.000 0.967 119 T CB 1.486 70.354 68.868 -0.001 0.000 0.926 119 T HN 0.412 nan 8.240 nan 0.000 0.459 120 V N 2.125 122.048 119.914 0.015 0.000 2.628 120 V HA 0.765 4.885 4.120 0.000 0.000 0.306 120 V C -2.714 173.396 176.094 0.026 0.000 1.045 120 V CA -2.990 59.326 62.300 0.028 0.000 0.905 120 V CB 1.907 33.750 31.823 0.034 0.000 0.997 120 V HN 0.528 nan 8.190 nan 0.000 0.436 121 P HA 0.435 nan 4.420 nan 0.000 0.225 121 P C -0.848 176.476 177.300 0.040 0.000 1.830 121 P CA -0.008 63.109 63.100 0.027 0.000 1.051 121 P CB 0.057 31.768 31.700 0.019 0.000 1.929 122 L N 3.037 124.283 121.223 0.038 0.000 2.341 122 L HA 0.554 4.894 4.340 0.000 0.000 0.267 122 L C -2.342 174.549 176.870 0.035 0.000 1.009 122 L CA -3.128 51.739 54.840 0.046 0.000 0.819 122 L CB 2.246 44.330 42.059 0.042 0.000 1.323 122 L HN -0.093 nan 8.230 nan 0.000 0.425 123 P HA -0.023 nan 4.420 nan 0.000 0.264 123 P C 0.431 177.743 177.300 0.019 0.000 1.183 123 P CA 0.073 63.189 63.100 0.028 0.000 0.763 123 P CB 0.651 32.368 31.700 0.028 0.000 0.807 124 S N 3.007 118.715 115.700 0.014 0.000 2.447 124 S HA -0.171 4.300 4.470 0.000 0.000 0.233 124 S C 1.722 176.326 174.600 0.008 0.000 1.006 124 S CA 0.624 58.829 58.200 0.009 0.000 0.957 124 S CB -1.124 62.079 63.200 0.006 0.000 0.773 124 S HN 0.355 nan 8.310 nan 0.000 0.507 125 L N 1.106 122.334 121.223 0.009 0.000 2.137 125 L HA -0.006 4.334 4.340 0.000 0.000 0.213 125 L C 1.811 178.685 176.870 0.007 0.000 1.085 125 L CA 1.692 56.536 54.840 0.007 0.000 0.760 125 L CB -0.454 41.610 42.059 0.008 0.000 0.893 125 L HN 0.419 nan 8.230 nan 0.000 0.434 126 L N -1.363 119.866 121.223 0.009 0.000 2.592 126 L HA 0.009 4.349 4.340 0.000 0.000 0.227 126 L C 2.232 179.107 176.870 0.008 0.000 1.127 126 L CA 0.038 54.884 54.840 0.009 0.000 0.884 126 L CB -0.515 41.552 42.059 0.013 0.000 1.065 126 L HN 0.244 nan 8.230 nan 0.000 0.457 127 K N 1.351 121.754 120.400 0.006 0.000 2.034 127 K HA -0.219 4.101 4.320 0.000 0.000 0.214 127 K C 2.049 178.650 176.600 0.002 0.000 1.051 127 K CA 1.713 58.002 56.287 0.003 0.000 0.931 127 K CB -0.098 32.402 32.500 -0.000 0.000 0.715 127 K HN 0.289 nan 8.250 nan 0.000 0.446 128 L N -0.043 121.181 121.223 0.001 0.000 2.093 128 L HA -0.160 4.180 4.340 0.000 0.000 0.208 128 L C 2.502 179.374 176.870 0.002 0.000 1.085 128 L CA 1.178 56.018 54.840 0.001 0.000 0.755 128 L CB -0.308 41.751 42.059 -0.000 0.000 0.904 128 L HN 0.339 nan 8.230 nan 0.000 0.435 129 A N -0.555 122.267 122.820 0.003 0.000 1.898 129 A HA -0.088 4.232 4.320 0.000 0.000 0.214 129 A C 1.963 179.552 177.584 0.007 0.000 1.183 129 A CA 1.079 53.118 52.037 0.003 0.000 0.622 129 A CB -0.286 18.716 19.000 0.002 0.000 0.824 129 A HN 0.249 nan 8.150 nan 0.000 0.444 130 I N -0.094 120.483 120.570 0.011 0.000 2.716 130 I HA -0.050 4.120 4.170 0.000 0.000 0.259 130 I C 2.465 178.595 176.117 0.023 0.000 1.172 130 I CA 0.960 62.271 61.300 0.019 0.000 1.478 130 I CB -0.468 37.545 38.000 0.021 0.000 1.104 130 I HN 0.146 nan 8.210 nan 0.000 0.439 131 S N 1.383 117.092 115.700 0.014 0.000 2.359 131 S HA -0.136 4.334 4.470 0.000 0.000 0.223 131 S C -0.276 174.339 174.600 0.026 0.000 1.039 131 S CA 1.850 60.057 58.200 0.012 0.000 1.042 131 S CB -1.373 61.827 63.200 0.000 0.000 0.915 131 S HN 0.313 nan 8.310 nan 0.000 0.439 132 P HA 0.004 nan 4.420 nan 0.000 0.220 132 P C 1.418 178.764 177.300 0.076 0.000 1.148 132 P CA 0.637 63.763 63.100 0.044 0.000 0.803 132 P CB -0.116 31.598 31.700 0.023 0.000 0.782 133 V N -0.019 119.931 119.914 0.060 0.000 2.307 133 V HA -0.201 3.919 4.120 0.000 0.000 0.245 133 V C 2.378 178.550 176.094 0.131 0.000 1.045 133 V CA 1.480 63.830 62.300 0.084 0.000 1.024 133 V CB -1.086 30.767 31.823 0.051 0.000 0.651 133 V HN 0.023 nan 8.190 nan 0.000 0.449 134 I N 0.250 120.879 120.570 0.098 0.000 2.208 134 I HA -0.256 3.914 4.170 0.000 0.000 0.245 134 I C 2.433 178.635 176.117 0.143 0.000 1.097 134 I CA 1.817 63.181 61.300 0.107 0.000 1.363 134 I CB -1.213 36.821 38.000 0.056 0.000 1.051 134 I HN 0.396 nan 8.210 nan 0.000 0.413 135 K N -0.408 120.063 120.400 0.118 0.000 2.057 135 K HA -0.232 4.089 4.320 0.000 0.000 0.207 135 K C 2.205 178.927 176.600 0.203 0.000 1.049 135 K CA 1.453 57.822 56.287 0.136 0.000 0.931 135 K CB -0.399 32.153 32.500 0.087 0.000 0.714 135 K HN 0.308 nan 8.250 nan 0.000 0.440 136 H N 1.164 120.292 119.070 0.096 0.000 2.319 136 H HA -0.173 4.384 4.556 0.000 0.000 0.299 136 H C 2.083 177.470 175.328 0.099 0.000 1.092 136 H CA 2.221 58.320 56.048 0.084 0.000 1.302 136 H CB 0.090 29.886 29.762 0.057 0.000 1.373 136 H HN 0.196 nan 8.280 nan 0.000 0.497 137 E N -0.374 119.923 120.200 0.163 0.000 2.072 137 E HA -0.152 4.198 4.350 0.000 0.000 0.191 137 E C 2.063 178.724 176.600 0.103 0.000 0.985 137 E CA 1.223 57.684 56.400 0.102 0.000 0.801 137 E CB -0.768 29.023 29.700 0.152 0.000 0.750 137 E HN 0.512 nan 8.360 nan 0.000 0.452 138 F N 1.331 121.302 119.950 0.036 0.000 2.134 138 F HA -0.139 4.388 4.527 0.000 0.000 0.299 138 F C 1.936 177.756 175.800 0.032 0.000 1.097 138 F CA 1.831 59.865 58.000 0.056 0.000 1.264 138 F CB -0.256 38.777 39.000 0.055 0.000 1.001 138 F HN 0.094 nan 8.300 nan 0.000 0.479 139 N N -0.619 118.162 118.700 0.135 0.000 2.223 139 N HA -0.189 4.551 4.740 0.000 0.000 0.185 139 N C 2.092 177.530 175.510 -0.120 0.000 1.016 139 N CA 1.338 54.395 53.050 0.011 0.000 0.863 139 N CB -0.337 38.169 38.487 0.032 0.000 0.983 139 N HN 0.280 nan 8.380 nan 0.000 0.429 140 S N 1.026 116.623 115.700 -0.171 0.000 2.368 140 S HA 0.038 4.508 4.470 0.000 0.000 0.224 140 S C 2.118 176.606 174.600 -0.186 0.000 1.029 140 S CA 0.519 58.606 58.200 -0.188 0.000 0.988 140 S CB -0.093 62.988 63.200 -0.197 0.000 0.838 140 S HN 0.186 nan 8.310 nan 0.000 0.462 141 L N 0.825 121.923 121.223 -0.209 0.000 2.012 141 L HA -0.083 4.257 4.340 0.000 0.000 0.210 141 L C 2.470 179.041 176.870 -0.499 0.000 1.073 141 L CA 1.107 55.745 54.840 -0.337 0.000 0.748 141 L CB -0.728 41.175 42.059 -0.260 0.000 0.891 141 L HN 0.209 nan 8.230 nan 0.000 0.431 142 V N -0.207 119.468 119.914 -0.398 0.000 2.343 142 V HA -0.291 3.829 4.120 0.000 0.000 0.247 142 V C 2.145 178.103 176.094 -0.226 0.000 1.051 142 V CA 1.874 63.991 62.300 -0.305 0.000 1.036 142 V CB -0.529 31.201 31.823 -0.155 0.000 0.654 142 V HN 0.437 nan 8.190 nan 0.000 0.451 143 D N -0.141 120.153 120.400 -0.177 0.000 2.117 143 D HA -0.138 4.502 4.640 0.000 0.000 0.197 143 D C 2.293 178.513 176.300 -0.134 0.000 0.987 143 D CA 1.900 55.822 54.000 -0.129 0.000 0.829 143 D CB -0.404 40.335 40.800 -0.102 0.000 0.961 143 D HN 0.395 nan 8.370 nan 0.000 0.460 144 T N 0.400 114.855 114.554 -0.164 0.000 2.821 144 T HA -0.158 4.192 4.350 0.000 0.000 0.267 144 T C 1.051 175.680 174.700 -0.119 0.000 1.046 144 T CA 0.421 62.437 62.100 -0.140 0.000 1.139 144 T CB -0.266 68.508 68.868 -0.157 0.000 0.871 144 T HN 0.083 nan 8.240 nan 0.000 0.454 148 N N 0.904 119.560 118.700 -0.073 0.000 2.142 148 N HA -0.020 4.720 4.740 0.000 0.000 0.186 148 N C 1.642 177.022 175.510 -0.216 0.000 1.023 148 N CA 1.629 54.642 53.050 -0.062 0.000 0.852 148 N CB -0.426 38.099 38.487 0.062 0.000 0.998 148 N HN 0.570 nan 8.380 nan 0.000 0.424 149 L N 0.832 121.893 121.223 -0.271 0.000 2.027 149 L HA -0.111 4.229 4.340 0.000 0.000 0.206 149 L C 2.379 179.122 176.870 -0.211 0.000 1.074 149 L CA 1.148 55.743 54.840 -0.407 0.000 0.745 149 L CB -0.280 41.562 42.059 -0.362 0.000 0.898 149 L HN 0.136 nan 8.230 nan 0.000 0.433 150 K N 0.286 120.634 120.400 -0.086 0.000 2.097 150 K HA -0.197 4.123 4.320 0.000 0.000 0.206 150 K C 2.062 178.665 176.600 0.004 0.000 1.049 150 K CA 1.394 57.692 56.287 0.018 0.000 0.933 150 K CB 0.115 32.605 32.500 -0.017 0.000 0.717 150 K HN 0.202 nan 8.250 nan 0.000 0.442 151 K N -0.500 119.859 120.400 -0.068 0.000 2.228 151 K HA -0.007 4.313 4.320 0.000 0.000 0.202 151 K C 1.860 178.391 176.600 -0.114 0.000 1.051 151 K CA 0.779 57.027 56.287 -0.064 0.000 0.960 151 K CB 0.128 32.595 32.500 -0.054 0.000 0.743 151 K HN 0.126 nan 8.250 nan 0.000 0.458 152 A N 0.548 123.208 122.820 -0.267 0.000 2.121 152 A HA -0.055 4.265 4.320 0.000 0.000 0.218 152 A C 0.850 178.174 177.584 -0.433 0.000 1.154 152 A CA 0.811 52.602 52.037 -0.411 0.000 0.679 152 A CB -0.291 18.192 19.000 -0.862 0.000 0.795 152 A HN 0.158 nan 8.150 nan 0.000 0.458 153 F N 0.411 120.273 119.950 -0.148 0.000 2.949 153 F HA 0.450 4.977 4.527 0.000 0.000 0.291 153 F C 0.173 175.930 175.800 -0.072 0.000 1.214 153 F CA -0.084 57.851 58.000 -0.109 0.000 1.381 153 F CB -0.342 38.584 39.000 -0.123 0.000 1.066 153 F HN 0.008 nan 8.300 nan 0.000 0.520 154 L N 0.000 121.251 121.223 0.047 0.000 2.949 154 L HA 0.000 4.340 4.340 0.000 0.000 0.249 154 L CA 0.000 54.859 54.840 0.032 0.000 0.813 154 L CB 0.000 42.066 42.059 0.012 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502